5,7-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one

• ChemBase ID: 304204
• Molecular Formular: C25H26O5
• Molecular Mass: 406.47094
• Monoisotopic Mass: 406.17802393
• SMILES: c1(c(c(c2c(c1)occ(c2=O)c1ccc(c(c1)CC=C(C)C)O)O)CC=C(C)C)O
• Canonical SMILES: CC(=CCc1cc(ccc1O)c1coc2c(c1=O)c(O)c(c(c2)O)CC=C(C)C)C
• InChI: InChI=1S/C25H26O5/c1-14(2)5-7-17-11-16(8-10-20(17)26)19-13-30-22-12-21(27)18(9-6-15(3)4)24(28)23(22)25(19)29/h5-6,8,10-13,26-28H,7,9H2,1-4H3
• InChIKey: HTAZIHDXIUPDQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-3-[4-hydroxy-3-(3-methylbut-2-en-1-yl)phenyl]-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one
• IUPAC Traditional name: lupalbigenin
• Synonyms: 4',5,7-Trihydroxy-3',6-diprenylisoflavone; Lupalbigenin

Database IDs

• CAS Number: 76754-24-0

CALCULATED PROPERTIES

• Acid pKa: 6.3606
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 6.478166
• LogD (pH = 7.4): 5.3783965
• Log P: 6.5340066
• Molar Refractivity: 120.1685 cm^3
• Polarizability: 45.00754 Å^3
• Polar Surface Area: 86.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder